1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one

C13H16BrFO2 — CID 83225505

IUPAC1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one
SMILESCCCOC(C(=O)CC)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFO2/c1-3-7-17-13(12(16)4-2)9-5-6-11(15)10(14)8-9/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyLIFDOODSUFACPC-UHFFFAOYSA-N
MW303.17 g/mol
LogP4.03
Rot. Bonds6

About 1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one

1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one (PubChem CID 83225505) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one
PubChem CID83225505
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one
SMILESCCCOC(C(=O)CC)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFO2/c1-3-7-17-13(12(16)4-2)9-5-6-11(15)10(14)8-9/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyLIFDOODSUFACPC-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-3-fluorophenyl)-2-propoxyacetic acid
CID 83224609
2-(3-bromo-4-fluorophenyl)pentan-3-one
CID 79308165
1-(3-bromo-4-fluorophenyl)-1-ethoxypropan-2-one
CID 83225605
1-(3-bromo-4-chlorophenyl)-1-ethoxybutan-2-one
CID 83241747
1-(3-fluoro-4-methoxyphenyl)-1-propoxypentan-2-one
CID 83225657
1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one
CID 83226776
1-(4-chlorophenyl)-1-propoxypentan-2-one
CID 83225276
1-(3,4-difluorophenyl)-1-ethoxypentan-2-one
CID 83226108
1-(3-bromo-4-fluorophenyl)-2-propylpentan-1-ol
CID 82988198
1-(4-bromothiophen-2-yl)-1-propoxybutan-2-one
CID 83225379
3-(3-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoic acid
CID 62397471
1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one
CID 83226422

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one (CID 83225505) is 1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one is CCCOC(C(=O)CC)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one?
The InChIKey is LIFDOODSUFACPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-3-7-17-13(12(16)4-2)9-5-6-11(15)10(14)8-9/h5-6,8,13H,3-4,7H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one?
1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one has a molecular weight of 303.17 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one is sourced from PubChem (CID 83225505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).